REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rde_1_A DATA FIRST_RESID 24 DATA SEQUENCE VSTINSTDAL AMVEHSSELT LSITTPVGTK FVCRTPFIGT HTDKFLLVEM DATA SEQUENCE PKISADDLQY FFQEGFWMNI RAISPRGEGA LIHFRSQLMH ILQEPVPMAF DATA SEQUENCE LSIPNTMQVS QLRKEPRFEL NLAGKVLFDE HRGDCELRDL SRSGCRFITP DATA SEQUENCE PLGKTYQVGD LVALEIFSDL RGTKTFPPLT GKICNLQRSL HHARYGLEFN DATA SEQUENCE EEGRNNAKNL LAQLKFNGTK LTLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.101 176.094 0.011 0.000 1.182 24 V CA 0.000 62.306 62.300 0.010 0.000 1.235 24 V CB 0.000 31.830 31.823 0.012 0.000 1.184 25 S N 0.335 116.046 115.700 0.019 0.000 2.542 25 S HA 0.832 5.321 4.470 0.031 0.000 0.293 25 S C -0.389 174.226 174.600 0.024 0.000 1.089 25 S CA -0.492 57.718 58.200 0.017 0.000 0.961 25 S CB 2.057 65.265 63.200 0.013 0.000 1.062 25 S HN 1.042 nan 8.310 nan 0.000 0.483 26 T N 3.336 117.902 114.554 0.020 0.000 2.767 26 T HA 0.665 5.033 4.350 0.031 0.000 0.284 26 T C -0.074 174.636 174.700 0.016 0.000 0.973 26 T CA -0.406 61.708 62.100 0.023 0.000 0.996 26 T CB -0.065 68.815 68.868 0.020 0.000 0.927 26 T HN 0.596 nan 8.240 nan 0.000 0.456 27 I N 0.599 121.178 120.570 0.015 0.000 3.074 27 I HA 0.676 4.865 4.170 0.031 0.000 0.310 27 I C -0.398 175.716 176.117 -0.006 0.000 1.153 27 I CA -1.595 59.707 61.300 0.004 0.000 0.993 27 I CB 2.153 40.155 38.000 0.002 0.000 1.237 27 I HN 0.526 nan 8.210 nan 0.000 0.443 28 N N 2.382 121.076 118.700 -0.011 0.000 2.454 28 N HA 0.078 4.837 4.740 0.031 0.000 0.254 28 N C 0.407 175.890 175.510 -0.044 0.000 1.228 28 N CA 0.147 53.183 53.050 -0.022 0.000 0.900 28 N CB 1.229 39.707 38.487 -0.016 0.000 1.089 28 N HN 0.640 nan 8.380 nan 0.000 0.449 29 S N 1.099 116.757 115.700 -0.069 0.000 2.400 29 S HA -0.171 4.318 4.470 0.031 0.000 0.232 29 S C 1.458 176.000 174.600 -0.096 0.000 1.025 29 S CA 1.562 59.686 58.200 -0.125 0.000 0.993 29 S CB -0.546 62.559 63.200 -0.159 0.000 0.808 29 S HN 0.777 nan 8.310 nan 0.000 0.478 30 T N 2.156 116.679 114.554 -0.052 0.000 2.737 30 T HA -0.097 4.272 4.350 0.031 0.000 0.265 30 T C 1.432 176.121 174.700 -0.018 0.000 1.038 30 T CA 1.441 63.525 62.100 -0.026 0.000 1.144 30 T CB -0.485 68.376 68.868 -0.011 0.000 0.866 30 T HN 0.324 nan 8.240 nan 0.000 0.434 31 D N 1.256 121.645 120.400 -0.018 0.000 2.144 31 D HA 0.027 4.686 4.640 0.031 0.000 0.200 31 D C 2.322 178.613 176.300 -0.016 0.000 0.978 31 D CA 1.141 55.135 54.000 -0.009 0.000 0.833 31 D CB -0.506 40.290 40.800 -0.007 0.000 0.961 31 D HN 0.386 nan 8.370 nan 0.000 0.470 32 A N 0.725 123.523 122.820 -0.036 0.000 1.877 32 A HA -0.110 4.229 4.320 0.031 0.000 0.216 32 A C 2.323 179.874 177.584 -0.056 0.000 1.186 32 A CA 0.932 52.942 52.037 -0.044 0.000 0.620 32 A CB -0.850 18.110 19.000 -0.066 0.000 0.822 32 A HN 0.218 nan 8.150 nan 0.000 0.443 33 L N -0.706 120.468 121.223 -0.082 0.000 2.275 33 L HA -0.140 4.219 4.340 0.031 0.000 0.215 33 L C 2.865 179.750 176.870 0.025 0.000 1.119 33 L CA 0.689 55.485 54.840 -0.073 0.000 0.790 33 L CB -0.440 41.579 42.059 -0.066 0.000 0.919 33 L HN 0.451 nan 8.230 nan 0.000 0.443 34 A N -0.206 122.631 122.820 0.028 0.000 2.067 34 A HA -0.113 4.226 4.320 0.031 0.000 0.219 34 A C 2.178 179.791 177.584 0.048 0.000 1.158 34 A CA 1.092 53.161 52.037 0.053 0.000 0.661 34 A CB -0.357 18.664 19.000 0.035 0.000 0.801 34 A HN 0.408 nan 8.150 nan 0.000 0.452 35 M N -0.335 119.279 119.600 0.023 0.000 2.595 35 M HA 0.078 4.577 4.480 0.031 0.000 0.248 35 M C -0.354 175.959 176.300 0.021 0.000 1.119 35 M CA 0.314 55.624 55.300 0.017 0.000 1.079 35 M CB 0.239 32.839 32.600 -0.000 0.000 1.472 35 M HN 0.041 nan 8.290 nan 0.000 0.501 36 V N 1.484 121.419 119.914 0.035 0.000 2.394 36 V HA 0.171 4.310 4.120 0.031 0.000 0.282 36 V C 0.094 176.297 176.094 0.182 0.000 1.031 36 V CA -0.861 61.469 62.300 0.050 0.000 0.881 36 V CB 1.067 32.835 31.823 -0.093 0.000 0.982 36 V HN 0.221 nan 8.190 nan 0.000 0.451 37 E N 3.008 123.287 120.200 0.131 0.000 2.338 37 E HA 0.244 4.613 4.350 0.031 0.000 0.272 37 E C -0.184 176.528 176.600 0.187 0.000 1.029 37 E CA -0.420 56.033 56.400 0.089 0.000 0.872 37 E CB 0.590 30.269 29.700 -0.035 0.000 1.015 37 E HN 0.916 nan 8.360 nan 0.000 0.417 38 H N 0.305 119.451 119.070 0.126 0.000 2.852 38 H HA 0.113 4.698 4.556 0.048 0.000 0.362 38 H C 0.290 175.615 175.328 -0.006 0.000 1.122 38 H CA 0.102 56.111 56.048 -0.065 0.000 1.419 38 H CB 0.792 30.421 29.762 -0.223 0.000 1.401 38 H HN 0.511 nan 8.280 nan 0.000 0.609 39 S N -0.807 114.955 115.700 0.104 0.000 2.691 39 S HA -0.275 4.214 4.470 0.031 0.000 0.262 39 S C 0.535 175.185 174.600 0.084 0.000 1.284 39 S CA 0.998 59.251 58.200 0.088 0.000 1.372 39 S CB -2.263 60.980 63.200 0.072 0.000 1.693 39 S HN 1.222 nan 8.310 nan 0.000 0.647 40 S N 1.201 116.984 115.700 0.138 0.000 2.600 40 S HA 0.473 4.961 4.470 0.031 0.000 0.265 40 S C -0.166 174.505 174.600 0.118 0.000 1.325 40 S CA -0.512 57.749 58.200 0.102 0.000 1.002 40 S CB 1.037 64.297 63.200 0.099 0.000 0.921 40 S HN 0.445 nan 8.310 nan 0.000 0.554 41 E N 0.451 120.684 120.200 0.054 0.000 2.313 41 E HA 0.399 4.768 4.350 0.031 0.000 0.276 41 E C -1.051 175.562 176.600 0.021 0.000 1.031 41 E CA -0.459 55.963 56.400 0.037 0.000 0.857 41 E CB 0.436 30.137 29.700 0.001 0.000 1.040 41 E HN 0.589 nan 8.360 nan 0.000 0.408 42 L N 2.943 124.182 121.223 0.027 0.000 2.342 42 L HA 0.403 4.762 4.340 0.031 0.000 0.271 42 L C -0.315 176.541 176.870 -0.023 0.000 1.008 42 L CA -0.859 53.976 54.840 -0.009 0.000 0.818 42 L CB 2.260 44.334 42.059 0.025 0.000 1.296 42 L HN 0.524 nan 8.230 nan 0.000 0.427 43 T N 3.767 118.284 114.554 -0.061 0.000 2.756 43 T HA 0.515 4.884 4.350 0.031 0.000 0.290 43 T C -0.217 174.458 174.700 -0.041 0.000 0.985 43 T CA -0.374 61.695 62.100 -0.051 0.000 0.955 43 T CB 0.493 69.323 68.868 -0.064 0.000 0.930 43 T HN 0.251 nan 8.240 nan 0.000 0.451 44 L N 2.985 124.214 121.223 0.011 0.000 2.265 44 L HA 0.473 4.832 4.340 0.031 0.000 0.289 44 L C 0.289 177.210 176.870 0.085 0.000 1.033 44 L CA -0.629 54.252 54.840 0.068 0.000 0.814 44 L CB 1.199 43.364 42.059 0.176 0.000 1.203 44 L HN 0.531 nan 8.230 nan 0.000 0.423 45 S N 4.820 120.567 115.700 0.078 0.000 2.474 45 S HA 0.529 5.018 4.470 0.031 0.000 0.320 45 S C -0.024 174.672 174.600 0.159 0.000 1.067 45 S CA -0.468 57.784 58.200 0.087 0.000 1.127 45 S CB 0.360 63.589 63.200 0.048 0.000 0.971 45 S HN 0.357 nan 8.310 nan 0.000 0.472 46 I N 2.628 123.344 120.570 0.243 0.000 2.440 46 I HA 0.309 4.498 4.170 0.031 0.000 0.294 46 I C 0.168 176.469 176.117 0.307 0.000 0.995 46 I CA -0.226 61.263 61.300 0.315 0.000 1.306 46 I CB 1.356 39.617 38.000 0.436 0.000 1.407 46 I HN 0.328 nan 8.210 nan 0.000 0.501 47 T N 3.437 118.161 114.554 0.283 0.000 2.864 47 T HA 0.261 4.629 4.350 0.031 0.000 0.310 47 T C 0.220 175.016 174.700 0.160 0.000 1.040 47 T CA -0.735 61.495 62.100 0.218 0.000 0.977 47 T CB 0.993 69.943 68.868 0.137 0.000 0.976 47 T HN 0.775 nan 8.240 nan 0.000 0.459 48 T N 1.612 116.279 114.554 0.188 0.000 2.701 48 T HA 0.184 4.553 4.350 0.031 0.000 0.303 48 T C -1.566 172.995 174.700 -0.232 0.000 1.030 48 T CA -1.226 60.828 62.100 -0.076 0.000 1.010 48 T CB 0.110 69.072 68.868 0.157 0.000 1.007 48 T HN 0.107 nan 8.240 nan 0.000 0.532 49 P HA -0.036 nan 4.420 nan 0.000 0.221 49 P C 1.488 178.721 177.300 -0.112 0.000 1.145 49 P CA 0.814 63.755 63.100 -0.266 0.000 0.795 49 P CB -0.236 31.290 31.700 -0.290 0.000 0.775 50 V N -5.682 114.194 119.914 -0.063 0.000 3.471 50 V HA 0.480 4.619 4.120 0.031 0.000 0.258 50 V C 1.537 177.640 176.094 0.015 0.000 1.192 50 V CA 1.026 63.319 62.300 -0.013 0.000 1.116 50 V CB -0.603 31.226 31.823 0.010 0.000 0.792 50 V HN 0.268 nan 8.190 nan 0.000 0.459 51 G N 0.897 109.716 108.800 0.032 0.000 2.229 51 G HA2 -0.206 3.773 3.960 0.031 0.000 0.189 51 G HA3 -0.206 3.773 3.960 0.031 0.000 0.189 51 G C 0.438 175.405 174.900 0.111 0.000 1.000 51 G CA 0.192 45.326 45.100 0.057 0.000 0.663 51 G HN 1.196 nan 8.290 nan 0.000 0.493 52 T N 0.798 115.450 114.554 0.165 0.000 2.853 52 T HA 0.540 4.909 4.350 0.031 0.000 0.298 52 T C 0.314 175.215 174.700 0.334 0.000 0.978 52 T CA 0.008 62.264 62.100 0.259 0.000 1.152 52 T CB 1.667 70.742 68.868 0.345 0.000 0.914 52 T HN 0.210 nan 8.240 nan 0.000 0.539 53 K N 2.300 122.842 120.400 0.236 0.000 2.098 53 K HA 0.603 4.942 4.320 0.031 0.000 0.257 53 K C -0.877 175.783 176.600 0.100 0.000 0.999 53 K CA -0.665 55.727 56.287 0.176 0.000 0.924 53 K CB 1.226 33.775 32.500 0.082 0.000 1.028 53 K HN 0.784 nan 8.250 nan 0.000 0.466 54 F N 0.499 120.349 119.950 -0.167 0.000 2.623 54 F HA 0.242 4.787 4.527 0.030 0.000 0.323 54 F C -1.607 174.080 175.800 -0.188 0.000 1.158 54 F CA -0.761 56.987 58.000 -0.420 0.000 1.030 54 F CB 1.129 39.464 39.000 -1.107 0.000 1.280 54 F HN 0.112 nan 8.300 nan 0.000 0.474 55 V N 5.273 124.799 119.914 -0.646 0.000 2.555 55 V HA 0.727 4.866 4.120 0.031 0.000 0.302 55 V C -0.395 175.398 176.094 -0.501 0.000 1.038 55 V CA -0.621 61.458 62.300 -0.369 0.000 0.887 55 V CB 1.472 33.148 31.823 -0.246 0.000 0.991 55 V HN 1.085 nan 8.190 nan 0.000 0.434 56 C N 3.833 123.026 119.300 -0.179 0.000 3.288 56 C HA 0.845 5.324 4.460 0.031 0.000 0.318 56 C C -0.945 174.015 174.990 -0.049 0.000 1.356 56 C CA -1.078 57.871 59.018 -0.115 0.000 1.359 56 C CB 2.281 30.050 27.740 0.048 0.000 1.688 56 C HN 0.809 nan 8.230 nan 0.000 0.467 57 R N 0.683 121.153 120.500 -0.051 0.000 2.732 57 R HA 0.907 5.266 4.340 0.031 0.000 0.278 57 R C -0.630 175.657 176.300 -0.022 0.000 0.976 57 R CA -0.200 55.880 56.100 -0.033 0.000 0.963 57 R CB 1.587 31.861 30.300 -0.042 0.000 1.150 57 R HN 1.014 nan 8.270 nan 0.000 0.478 58 T N 1.396 115.951 114.554 0.001 0.000 2.977 58 T HA 0.346 4.715 4.350 0.031 0.000 0.345 58 T C -2.959 171.773 174.700 0.054 0.000 1.562 58 T CA -1.293 60.815 62.100 0.012 0.000 1.090 58 T CB 1.937 70.808 68.868 0.004 0.000 1.383 58 T HN 0.202 nan 8.240 nan 0.000 0.484 59 P HA 0.295 nan 4.420 nan 0.000 0.271 59 P C -1.081 176.319 177.300 0.167 0.000 1.216 59 P CA -0.379 62.776 63.100 0.093 0.000 0.771 59 P CB 0.088 31.818 31.700 0.050 0.000 0.864 60 F N 4.424 124.396 119.950 0.037 0.000 2.438 60 F HA 0.237 4.760 4.527 -0.006 0.000 0.356 60 F C 0.716 176.551 175.800 0.059 0.000 1.099 60 F CA -0.328 57.705 58.000 0.055 0.000 1.185 60 F CB 0.012 39.053 39.000 0.067 0.000 1.115 60 F HN 0.279 nan 8.300 nan 0.000 0.526 61 I N 3.764 124.177 120.570 -0.261 0.000 2.364 61 I HA 0.289 4.477 4.170 0.031 0.000 0.241 61 I C 1.366 177.023 176.117 -0.767 0.000 1.082 61 I CA 0.922 61.991 61.300 -0.386 0.000 1.401 61 I CB -0.394 37.477 38.000 -0.214 0.000 1.126 61 I HN 0.778 nan 8.210 nan 0.000 0.429 62 G N -0.084 108.211 108.800 -0.842 0.000 2.344 62 G HA2 0.296 4.275 3.960 0.031 0.000 0.282 62 G HA3 0.296 4.275 3.960 0.031 0.000 0.282 62 G C -1.099 173.772 174.900 -0.049 0.000 1.281 62 G CA -0.029 44.668 45.100 -0.673 0.000 0.877 62 G HN 0.136 nan 8.290 nan 0.000 0.494 63 T N -2.580 112.014 114.554 0.067 0.000 2.893 63 T HA 0.664 5.032 4.350 0.031 0.000 0.291 63 T C -1.025 173.763 174.700 0.148 0.000 1.028 63 T CA -0.653 61.553 62.100 0.177 0.000 0.995 63 T CB 2.113 71.099 68.868 0.197 0.000 1.051 63 T HN 0.840 nan 8.240 nan 0.000 0.470 64 H N 3.221 122.384 119.070 0.156 0.000 2.556 64 H HA 0.368 4.944 4.556 0.033 0.000 0.310 64 H C 1.194 176.595 175.328 0.122 0.000 1.057 64 H CA 0.961 57.106 56.048 0.161 0.000 1.264 64 H CB 0.461 30.396 29.762 0.288 0.000 1.404 64 H HN 1.258 nan 8.280 nan 0.000 0.462 65 T N 2.283 116.903 114.554 0.111 0.000 12.488 65 T HA -0.336 4.033 4.350 0.031 0.000 0.373 65 T C 0.844 175.603 174.700 0.098 0.000 1.479 65 T CA 1.614 63.783 62.100 0.116 0.000 2.093 65 T CB -1.042 67.947 68.868 0.202 0.000 2.477 65 T HN 0.724 nan 8.240 nan 0.000 0.344 66 D N 0.376 120.814 120.400 0.064 0.000 2.479 66 D HA 0.229 4.888 4.640 0.031 0.000 0.218 66 D C 1.271 177.537 176.300 -0.056 0.000 1.177 66 D CA -0.271 53.735 54.000 0.010 0.000 0.830 66 D CB 0.147 40.943 40.800 -0.008 0.000 1.014 66 D HN 0.746 nan 8.370 nan 0.000 0.503 67 K N -0.525 119.826 120.400 -0.080 0.000 2.202 67 K HA 0.173 4.512 4.320 0.031 0.000 0.201 67 K C -0.269 175.905 176.600 -0.710 0.000 1.051 67 K CA 0.627 56.659 56.287 -0.425 0.000 0.977 67 K CB 0.591 32.814 32.500 -0.462 0.000 0.792 67 K HN -0.007 nan 8.250 nan 0.000 0.469 68 F N 0.036 120.095 119.950 0.181 0.000 2.619 68 F HA 0.295 4.839 4.527 0.028 0.000 0.308 68 F C -0.977 174.938 175.800 0.191 0.000 1.097 68 F CA -1.404 56.724 58.000 0.212 0.000 0.953 68 F CB 1.254 40.467 39.000 0.355 0.000 1.287 68 F HN -0.281 nan 8.300 nan 0.000 0.446 69 L N 3.802 125.262 121.223 0.394 0.000 2.265 69 L HA 0.680 5.039 4.340 0.031 0.000 0.289 69 L C -1.480 175.529 176.870 0.231 0.000 1.033 69 L CA -0.397 54.629 54.840 0.311 0.000 0.814 69 L CB 0.492 42.722 42.059 0.284 0.000 1.203 69 L HN 0.432 nan 8.230 nan 0.000 0.423 70 L N 6.530 127.841 121.223 0.147 0.000 2.289 70 L HA 0.724 5.083 4.340 0.031 0.000 0.285 70 L C -0.226 176.667 176.870 0.039 0.000 1.049 70 L CA -0.271 54.520 54.840 -0.081 0.000 0.804 70 L CB 1.707 43.621 42.059 -0.241 0.000 1.195 70 L HN 0.543 nan 8.230 nan 0.000 0.428 71 V N -0.458 119.465 119.914 0.014 0.000 3.007 71 V HA 0.643 4.782 4.120 0.031 0.000 0.311 71 V C -0.317 175.798 176.094 0.034 0.000 1.120 71 V CA -0.933 61.423 62.300 0.093 0.000 0.980 71 V CB 1.897 33.832 31.823 0.185 0.000 1.033 71 V HN 0.734 nan 8.190 nan 0.000 0.429 72 E N 3.302 123.520 120.200 0.031 0.000 2.373 72 E HA 0.344 4.713 4.350 0.031 0.000 0.263 72 E C -0.334 176.272 176.600 0.009 0.000 1.073 72 E CA -0.689 55.715 56.400 0.006 0.000 0.894 72 E CB 0.650 30.349 29.700 -0.003 0.000 1.008 72 E HN 0.604 nan 8.360 nan 0.000 0.420 73 M N 2.696 122.293 119.600 -0.006 0.000 2.238 73 M HA 0.138 4.637 4.480 0.031 0.000 0.350 73 M C -2.141 174.079 176.300 -0.133 0.000 1.321 73 M CA -2.075 53.186 55.300 -0.065 0.000 1.097 73 M CB -0.657 31.926 32.600 -0.029 0.000 1.713 73 M HN 0.141 nan 8.290 nan 0.000 0.455 74 P HA -0.037 nan 4.420 nan 0.000 0.266 74 P C -0.332 176.892 177.300 -0.126 0.000 1.193 74 P CA 0.167 63.144 63.100 -0.205 0.000 0.770 74 P CB 0.370 31.874 31.700 -0.328 0.000 0.836 75 K N 4.247 124.605 120.400 -0.071 0.000 2.155 75 K HA 0.234 4.573 4.320 0.031 0.000 0.240 75 K C 0.445 177.031 176.600 -0.024 0.000 1.193 75 K CA 0.145 56.406 56.287 -0.043 0.000 1.104 75 K CB -0.982 31.498 32.500 -0.033 0.000 1.558 75 K HN 0.496 nan 8.250 nan 0.000 0.313 76 I N -2.631 117.927 120.570 -0.021 0.000 3.322 76 I HA 0.470 4.659 4.170 0.031 0.000 0.313 76 I C 0.325 176.453 176.117 0.019 0.000 1.129 76 I CA -1.227 60.089 61.300 0.027 0.000 0.963 76 I CB 1.649 39.699 38.000 0.084 0.000 1.273 76 I HN 0.109 nan 8.210 nan 0.000 0.473 77 S N 1.126 116.854 115.700 0.046 0.000 2.579 77 S HA 0.354 4.843 4.470 0.031 0.000 0.275 77 S C 0.989 175.594 174.600 0.009 0.000 1.345 77 S CA -0.038 58.177 58.200 0.026 0.000 1.031 77 S CB 1.359 64.581 63.200 0.037 0.000 0.892 77 S HN 0.974 nan 8.310 nan 0.000 0.529 78 A N 0.686 123.505 122.820 -0.002 0.000 2.209 78 A HA -0.004 4.335 4.320 0.031 0.000 0.212 78 A C 1.768 179.347 177.584 -0.008 0.000 1.158 78 A CA 0.994 53.030 52.037 -0.002 0.000 0.742 78 A CB -0.559 18.440 19.000 -0.002 0.000 0.790 78 A HN 0.928 nan 8.150 nan 0.000 0.472 79 D N -0.129 120.247 120.400 -0.040 0.000 2.197 79 D HA -0.083 4.576 4.640 0.031 0.000 0.212 79 D C 0.811 177.053 176.300 -0.098 0.000 0.963 79 D CA 0.959 54.878 54.000 -0.135 0.000 0.864 79 D CB 0.066 40.746 40.800 -0.200 0.000 1.009 79 D HN 0.304 nan 8.370 nan 0.000 0.479 80 D N 0.731 121.128 120.400 -0.005 0.000 2.144 80 D HA -0.121 4.538 4.640 0.031 0.000 0.200 80 D C 2.048 178.348 176.300 -0.001 0.000 0.978 80 D CA 0.185 54.225 54.000 0.067 0.000 0.833 80 D CB -0.306 40.550 40.800 0.094 0.000 0.961 80 D HN 0.149 nan 8.370 nan 0.000 0.470 81 L N 0.777 122.000 121.223 0.000 0.000 2.187 81 L HA -0.166 4.193 4.340 0.031 0.000 0.213 81 L C 1.642 178.559 176.870 0.079 0.000 1.100 81 L CA 1.671 56.519 54.840 0.013 0.000 0.765 81 L CB -0.402 41.657 42.059 -0.002 0.000 0.904 81 L HN 0.142 nan 8.230 nan 0.000 0.437 82 Q N -4.238 115.619 119.800 0.095 0.000 2.171 82 Q HA 0.050 4.409 4.340 0.031 0.000 0.218 82 Q C 0.648 176.681 176.000 0.055 0.000 0.822 82 Q CA 0.031 55.882 55.803 0.079 0.000 0.987 82 Q CB -0.031 28.774 28.738 0.111 0.000 1.144 82 Q HN 0.383 nan 8.270 nan 0.000 0.494 83 Y N -1.653 118.506 120.300 -0.235 0.000 2.430 83 Y HA 0.330 4.899 4.550 0.031 0.000 0.254 83 Y C 0.622 176.187 175.900 -0.558 0.000 1.088 83 Y CA -0.536 57.334 58.100 -0.383 0.000 1.267 83 Y CB 0.913 39.118 38.460 -0.425 0.000 1.204 83 Y HN 0.076 nan 8.280 nan 0.000 0.515 84 F N -2.902 116.980 119.950 -0.112 0.000 2.778 84 F HA 0.281 4.827 4.527 0.032 0.000 0.314 84 F C 0.145 175.883 175.800 -0.102 0.000 1.073 84 F CA -0.273 57.633 58.000 -0.155 0.000 1.218 84 F CB 0.354 38.989 39.000 -0.607 0.000 1.037 84 F HN -0.253 nan 8.300 nan 0.000 0.594 85 F N 2.529 122.370 119.950 -0.181 0.000 2.334 85 F HA 0.447 4.992 4.527 0.029 0.000 0.343 85 F C -0.135 175.477 175.800 -0.313 0.000 1.136 85 F CA -0.584 57.308 58.000 -0.179 0.000 1.237 85 F CB -0.221 38.727 39.000 -0.087 0.000 1.525 85 F HN -0.134 nan 8.300 nan 0.000 0.528 86 Q N 1.388 120.773 119.800 -0.691 0.000 2.399 86 Q HA 0.346 4.705 4.340 0.031 0.000 0.276 86 Q C -0.561 175.120 176.000 -0.531 0.000 1.098 86 Q CA -1.168 54.222 55.803 -0.687 0.000 0.827 86 Q CB 2.462 30.604 28.738 -0.993 0.000 1.386 86 Q HN 0.378 nan 8.270 nan 0.000 0.443 87 E N -0.035 119.980 120.200 -0.308 0.000 2.414 87 E HA 0.161 4.530 4.350 0.031 0.000 0.263 87 E C 0.561 177.125 176.600 -0.061 0.000 1.000 87 E CA 0.957 57.236 56.400 -0.203 0.000 0.914 87 E CB 0.359 29.961 29.700 -0.162 0.000 0.948 87 E HN 0.899 nan 8.360 nan 0.000 0.444 88 G N 2.879 111.627 108.800 -0.086 0.000 2.284 88 G HA2 -0.276 3.703 3.960 0.031 0.000 0.230 88 G HA3 -0.276 3.703 3.960 0.031 0.000 0.230 88 G C -0.012 174.898 174.900 0.018 0.000 1.021 88 G CA -0.466 44.617 45.100 -0.028 0.000 0.619 88 G HN 0.420 nan 8.290 nan 0.000 0.510 89 F N 1.074 120.908 119.950 -0.195 0.000 2.572 89 F HA 0.545 5.091 4.527 0.031 0.000 0.370 89 F C 0.968 176.673 175.800 -0.158 0.000 1.103 89 F CA -0.816 57.128 58.000 -0.093 0.000 1.286 89 F CB 0.184 39.151 39.000 -0.054 0.000 1.105 89 F HN 0.177 nan 8.300 nan 0.000 0.583 90 W N 4.747 126.105 121.300 0.097 0.000 2.332 90 W HA 0.673 5.351 4.660 0.030 0.000 0.351 90 W C -0.077 176.501 176.519 0.098 0.000 1.195 90 W CA -0.602 56.787 57.345 0.073 0.000 1.334 90 W CB 1.056 30.533 29.460 0.028 0.000 1.206 90 W HN 0.356 nan 8.180 nan 0.000 0.637 91 M N 0.920 120.746 119.600 0.377 0.000 2.603 91 M HA 0.481 4.980 4.480 0.031 0.000 0.275 91 M C -1.747 174.658 176.300 0.175 0.000 1.226 91 M CA -0.947 54.496 55.300 0.239 0.000 0.870 91 M CB 1.859 34.570 32.600 0.184 0.000 1.716 91 M HN 0.226 nan 8.290 nan 0.000 0.482 92 N N 2.193 120.949 118.700 0.093 0.000 2.424 92 N HA 0.628 5.387 4.740 0.031 0.000 0.271 92 N C -1.439 174.014 175.510 -0.094 0.000 0.985 92 N CA -0.254 52.803 53.050 0.012 0.000 0.921 92 N CB 2.121 40.635 38.487 0.046 0.000 1.149 92 N HN 0.655 nan 8.380 nan 0.000 0.492 93 I N 1.227 121.584 120.570 -0.355 0.000 2.412 93 I HA 0.372 4.561 4.170 0.031 0.000 0.296 93 I C 0.488 176.282 176.117 -0.539 0.000 0.987 93 I CA -0.704 60.298 61.300 -0.497 0.000 1.180 93 I CB 1.866 39.371 38.000 -0.824 0.000 1.340 93 I HN 0.178 nan 8.210 nan 0.000 0.455 94 R N 4.711 124.982 120.500 -0.382 0.000 2.480 94 R HA 0.824 5.183 4.340 0.031 0.000 0.306 94 R C -1.369 174.748 176.300 -0.304 0.000 0.958 94 R CA -0.371 55.422 56.100 -0.511 0.000 0.861 94 R CB 1.840 31.868 30.300 -0.453 0.000 1.171 94 R HN 0.806 nan 8.270 nan 0.000 0.445 95 A N 4.745 127.409 122.820 -0.259 0.000 2.435 95 A HA 0.744 5.083 4.320 0.031 0.000 0.296 95 A C -1.033 176.476 177.584 -0.124 0.000 1.147 95 A CA -0.827 51.123 52.037 -0.144 0.000 0.775 95 A CB 1.339 20.278 19.000 -0.102 0.000 1.340 95 A HN 0.677 nan 8.150 nan 0.000 0.427 96 I N 0.354 120.875 120.570 -0.082 0.000 2.582 96 I HA 0.398 4.587 4.170 0.031 0.000 0.292 96 I C -0.097 175.998 176.117 -0.038 0.000 1.066 96 I CA -0.455 60.810 61.300 -0.058 0.000 1.053 96 I CB 2.356 40.325 38.000 -0.051 0.000 1.241 96 I HN 0.499 nan 8.210 nan 0.000 0.421 97 S N 6.913 122.594 115.700 -0.031 0.000 2.461 97 S HA 0.403 4.892 4.470 0.031 0.000 0.322 97 S C -1.415 173.169 174.600 -0.028 0.000 1.063 97 S CA -1.649 56.538 58.200 -0.022 0.000 1.120 97 S CB 0.929 64.119 63.200 -0.018 0.000 0.968 97 S HN 0.462 nan 8.310 nan 0.000 0.467 98 P HA -0.069 nan 4.420 nan 0.000 0.219 98 P C 0.009 177.283 177.300 -0.043 0.000 1.150 98 P CA 0.451 63.531 63.100 -0.033 0.000 0.814 98 P CB 0.200 31.884 31.700 -0.026 0.000 0.787 99 R N 0.130 120.608 120.500 -0.037 0.000 2.643 99 R HA 0.333 4.692 4.340 0.031 0.000 0.270 99 R C 1.507 177.753 176.300 -0.089 0.000 1.061 99 R CA 0.635 56.704 56.100 -0.050 0.000 1.107 99 R CB -0.356 29.930 30.300 -0.023 0.000 0.999 99 R HN 0.142 nan 8.270 nan 0.000 0.460 100 G N 2.109 110.821 108.800 -0.147 0.000 2.629 100 G HA2 -0.414 3.565 3.960 0.031 0.000 0.313 100 G HA3 -0.414 3.565 3.960 0.031 0.000 0.313 100 G C 0.616 175.396 174.900 -0.201 0.000 1.217 100 G CA 0.583 45.546 45.100 -0.227 0.000 0.994 100 G HN 0.747 nan 8.290 nan 0.000 0.549 101 E N 2.101 122.208 120.200 -0.154 0.000 2.482 101 E HA 0.347 4.716 4.350 0.031 0.000 0.196 101 E C 1.455 178.006 176.600 -0.082 0.000 1.047 101 E CA 0.598 56.929 56.400 -0.116 0.000 0.869 101 E CB -0.261 29.386 29.700 -0.088 0.000 0.836 101 E HN 1.593 nan 8.360 nan 0.000 0.520 102 G N 0.892 109.646 108.800 -0.077 0.000 2.888 102 G HA2 -0.047 3.932 3.960 0.031 0.000 0.441 102 G HA3 -0.047 3.932 3.960 0.031 0.000 0.441 102 G C -0.542 174.335 174.900 -0.038 0.000 1.461 102 G CA -0.471 44.597 45.100 -0.054 0.000 0.897 102 G HN 0.476 nan 8.290 nan 0.000 0.547 103 A N -0.773 122.031 122.820 -0.028 0.000 2.589 103 A HA 0.799 5.138 4.320 0.031 0.000 0.296 103 A C -1.004 176.573 177.584 -0.011 0.000 1.062 103 A CA -0.136 51.893 52.037 -0.014 0.000 0.686 103 A CB 1.982 20.976 19.000 -0.009 0.000 1.282 103 A HN 2.154 nan 8.150 nan 0.000 0.404 104 L N 1.988 123.217 121.223 0.009 0.000 2.295 104 L HA 0.743 5.102 4.340 0.031 0.000 0.285 104 L C -0.912 175.974 176.870 0.026 0.000 1.035 104 L CA -0.294 54.551 54.840 0.009 0.000 0.806 104 L CB 0.928 43.031 42.059 0.074 0.000 1.214 104 L HN 0.559 nan 8.230 nan 0.000 0.426 105 I N 4.488 125.025 120.570 -0.055 0.000 2.418 105 I HA 0.345 4.534 4.170 0.031 0.000 0.287 105 I C -1.005 175.058 176.117 -0.089 0.000 1.008 105 I CA -0.601 60.705 61.300 0.010 0.000 1.104 105 I CB 1.356 39.377 38.000 0.035 0.000 1.264 105 I HN 0.617 nan 8.210 nan 0.000 0.438 106 H N 6.076 125.217 119.070 0.118 0.000 2.637 106 H HA 0.756 5.334 4.556 0.036 0.000 0.363 106 H C -1.015 174.430 175.328 0.196 0.000 1.131 106 H CA -0.329 55.752 56.048 0.054 0.000 1.183 106 H CB 1.988 31.753 29.762 0.005 0.000 1.637 106 H HN 0.480 nan 8.280 nan 0.000 0.531 107 F N -1.018 119.016 119.950 0.141 0.000 2.741 107 F HA 0.517 5.060 4.527 0.028 0.000 0.311 107 F C -1.551 174.333 175.800 0.141 0.000 1.149 107 F CA -1.288 56.779 58.000 0.113 0.000 0.930 107 F CB 1.394 40.439 39.000 0.074 0.000 1.312 107 F HN 0.316 nan 8.300 nan 0.000 0.450 108 R N 1.451 122.157 120.500 0.344 0.000 2.474 108 R HA 0.756 5.114 4.340 0.031 0.000 0.295 108 R C -1.226 175.415 176.300 0.568 0.000 0.980 108 R CA -0.548 55.754 56.100 0.337 0.000 0.934 108 R CB 1.781 32.238 30.300 0.262 0.000 1.101 108 R HN 0.927 nan 8.270 nan 0.000 0.469 109 S N 1.845 117.843 115.700 0.498 0.000 2.564 109 S HA 0.233 4.721 4.470 0.031 0.000 0.274 109 S C -1.634 172.894 174.600 -0.119 0.000 1.124 109 S CA -0.721 57.666 58.200 0.313 0.000 0.869 109 S CB 1.952 65.358 63.200 0.342 0.000 1.105 109 S HN 0.661 nan 8.310 nan 0.000 0.472 110 Q N 2.699 122.145 119.800 -0.590 0.000 2.282 110 Q HA 0.494 4.853 4.340 0.031 0.000 0.260 110 Q C -1.031 174.720 176.000 -0.415 0.000 0.964 110 Q CA -0.680 54.558 55.803 -0.942 0.000 0.880 110 Q CB 1.412 29.260 28.738 -1.483 0.000 1.286 110 Q HN 0.793 nan 8.270 nan 0.000 0.445 111 L N 5.277 126.287 121.223 -0.355 0.000 2.456 111 L HA 0.012 4.371 4.340 0.031 0.000 0.277 111 L C 0.477 177.179 176.870 -0.280 0.000 1.124 111 L CA -0.286 54.384 54.840 -0.284 0.000 0.880 111 L CB 0.394 42.215 42.059 -0.397 0.000 1.192 111 L HN 0.914 nan 8.230 nan 0.000 0.463 112 M N 3.228 122.686 119.600 -0.237 0.000 2.412 112 M HA 0.172 4.671 4.480 0.031 0.000 0.263 112 M C 0.458 176.298 176.300 -0.767 0.000 1.122 112 M CA 1.095 56.126 55.300 -0.449 0.000 1.179 112 M CB -0.454 31.976 32.600 -0.285 0.000 1.335 112 M HN 0.505 nan 8.290 nan 0.000 0.465 113 H N -0.805 118.195 119.070 -0.118 0.000 2.895 113 H HA 0.595 5.169 4.556 0.030 0.000 0.373 113 H C -0.964 174.372 175.328 0.014 0.000 1.174 113 H CA -0.670 55.282 56.048 -0.161 0.000 1.144 113 H CB 2.548 32.016 29.762 -0.491 0.000 1.793 113 H HN 0.076 nan 8.280 nan 0.000 0.551 114 I N 3.055 123.697 120.570 0.120 0.000 2.499 114 I HA 0.186 4.375 4.170 0.031 0.000 0.288 114 I C -1.070 175.120 176.117 0.122 0.000 1.048 114 I CA -0.710 60.676 61.300 0.142 0.000 1.062 114 I CB 1.860 39.904 38.000 0.074 0.000 1.238 114 I HN 0.072 nan 8.210 nan 0.000 0.426 115 L N 5.874 127.200 121.223 0.172 0.000 2.354 115 L HA 0.440 4.798 4.340 0.031 0.000 0.269 115 L C 0.622 177.546 176.870 0.089 0.000 1.005 115 L CA -0.260 54.650 54.840 0.117 0.000 0.819 115 L CB 1.793 43.955 42.059 0.171 0.000 1.311 115 L HN 0.461 nan 8.230 nan 0.000 0.423 116 Q N 0.082 119.914 119.800 0.053 0.000 2.423 116 Q HA 0.265 4.624 4.340 0.031 0.000 0.231 116 Q C -0.259 175.759 176.000 0.031 0.000 0.894 116 Q CA 0.328 56.155 55.803 0.040 0.000 0.938 116 Q CB 0.944 29.698 28.738 0.026 0.000 1.079 116 Q HN 0.512 nan 8.270 nan 0.000 0.552 117 E N 0.201 120.418 120.200 0.029 0.000 2.277 117 E HA 0.301 4.670 4.350 0.031 0.000 0.266 117 E C -1.974 174.644 176.600 0.030 0.000 0.901 117 E CA -1.973 54.440 56.400 0.022 0.000 0.782 117 E CB 1.680 31.387 29.700 0.010 0.000 1.228 117 E HN -0.207 nan 8.360 nan 0.000 0.424 118 P HA 0.029 nan 4.420 nan 0.000 0.233 118 P C -0.657 176.653 177.300 0.015 0.000 1.167 118 P CA 0.371 63.481 63.100 0.016 0.000 0.770 118 P CB 0.461 32.168 31.700 0.013 0.000 0.837 119 V N -0.929 118.999 119.914 0.022 0.000 3.012 119 V HA 0.451 4.590 4.120 0.031 0.000 0.307 119 V C -2.893 173.218 176.094 0.027 0.000 1.166 119 V CA -2.793 59.517 62.300 0.016 0.000 0.974 119 V CB 2.683 34.509 31.823 0.005 0.000 1.040 119 V HN -0.245 nan 8.190 nan 0.000 0.428 120 P HA 0.361 nan 4.420 nan 0.000 0.270 120 P C -0.743 176.577 177.300 0.034 0.000 1.242 120 P CA 0.256 63.377 63.100 0.035 0.000 0.768 120 P CB 0.098 31.811 31.700 0.022 0.000 0.820 121 M N 1.444 121.081 119.600 0.061 0.000 2.682 121 M HA 0.854 5.353 4.480 0.031 0.000 0.272 121 M C -1.905 174.447 176.300 0.087 0.000 1.232 121 M CA -1.201 54.115 55.300 0.027 0.000 0.849 121 M CB 2.249 34.802 32.600 -0.078 0.000 1.695 121 M HN 0.166 nan 8.290 nan 0.000 0.481 122 A N 1.302 124.150 122.820 0.046 0.000 2.365 122 A HA 0.895 5.234 4.320 0.031 0.000 0.318 122 A C -1.882 175.671 177.584 -0.052 0.000 1.091 122 A CA -0.571 51.546 52.037 0.134 0.000 0.763 122 A CB 1.082 20.251 19.000 0.282 0.000 1.248 122 A HN 0.739 nan 8.150 nan 0.000 0.442 123 F N 2.011 121.951 119.950 -0.017 0.000 2.388 123 F HA 0.519 5.068 4.527 0.037 0.000 0.358 123 F C -0.027 175.785 175.800 0.020 0.000 1.122 123 F CA -0.317 57.653 58.000 -0.049 0.000 1.056 123 F CB 1.359 40.136 39.000 -0.373 0.000 1.155 123 F HN 0.326 nan 8.300 nan 0.000 0.461 124 L N 2.666 124.052 121.223 0.272 0.000 2.334 124 L HA 0.541 4.900 4.340 0.031 0.000 0.273 124 L C 0.283 177.331 176.870 0.296 0.000 1.013 124 L CA -1.044 53.921 54.840 0.209 0.000 0.816 124 L CB 1.934 44.103 42.059 0.184 0.000 1.278 124 L HN 0.595 nan 8.230 nan 0.000 0.431 125 S N 1.615 117.411 115.700 0.159 0.000 2.593 125 S HA 0.538 5.026 4.470 0.031 0.000 0.269 125 S C -0.360 174.316 174.600 0.127 0.000 1.334 125 S CA -0.537 57.732 58.200 0.115 0.000 1.015 125 S CB 0.765 63.963 63.200 -0.003 0.000 0.912 125 S HN 0.443 nan 8.310 nan 0.000 0.541 126 I N 2.893 123.498 120.570 0.058 0.000 2.382 126 I HA 0.350 4.539 4.170 0.031 0.000 0.286 126 I C -1.936 174.190 176.117 0.015 0.000 1.002 126 I CA -2.282 59.023 61.300 0.007 0.000 1.135 126 I CB 1.757 39.731 38.000 -0.042 0.000 1.288 126 I HN 0.597 nan 8.210 nan 0.000 0.448 127 P HA 0.114 nan 4.420 nan 0.000 0.273 127 P C 0.118 177.421 177.300 0.006 0.000 1.250 127 P CA -0.295 62.853 63.100 0.080 0.000 0.793 127 P CB 0.682 32.476 31.700 0.156 0.000 1.011 128 N N -0.427 118.285 118.700 0.020 0.000 2.331 128 N HA -0.052 4.707 4.740 0.031 0.000 0.180 128 N C 0.532 176.034 175.510 -0.014 0.000 1.019 128 N CA 0.806 53.855 53.050 -0.002 0.000 0.881 128 N CB -0.675 37.817 38.487 0.008 0.000 0.972 128 N HN 0.591 nan 8.380 nan 0.000 0.435 129 T N -3.193 111.361 114.554 0.000 0.000 2.865 129 T HA 0.732 5.101 4.350 0.031 0.000 0.294 129 T C -0.542 174.170 174.700 0.019 0.000 1.119 129 T CA -0.986 61.113 62.100 -0.000 0.000 1.007 129 T CB 2.414 71.292 68.868 0.016 0.000 1.225 129 T HN -0.010 nan 8.240 nan 0.000 0.515 130 M N 0.656 120.273 119.600 0.027 0.000 2.575 130 M HA 0.432 4.931 4.480 0.031 0.000 0.284 130 M C -1.064 175.298 176.300 0.103 0.000 1.253 130 M CA -0.852 54.508 55.300 0.101 0.000 0.861 130 M CB 2.908 35.535 32.600 0.045 0.000 1.733 130 M HN 0.616 nan 8.290 nan 0.000 0.462 131 Q N 1.189 121.080 119.800 0.151 0.000 2.241 131 Q HA 0.682 5.041 4.340 0.031 0.000 0.254 131 Q C -1.310 174.763 176.000 0.121 0.000 0.917 131 Q CA -0.674 55.197 55.803 0.114 0.000 0.919 131 Q CB 2.526 31.327 28.738 0.106 0.000 1.237 131 Q HN 0.443 nan 8.270 nan 0.000 0.434 132 V N 1.710 121.671 119.914 0.078 0.000 2.656 132 V HA 0.580 4.719 4.120 0.031 0.000 0.307 132 V C -0.561 175.564 176.094 0.052 0.000 1.051 132 V CA -0.605 61.734 62.300 0.065 0.000 0.893 132 V CB 1.940 33.785 31.823 0.037 0.000 0.999 132 V HN 0.924 nan 8.190 nan 0.000 0.426 133 S N 2.736 118.468 115.700 0.053 0.000 2.546 133 S HA 0.576 5.065 4.470 0.031 0.000 0.274 133 S C -0.869 173.743 174.600 0.020 0.000 1.121 133 S CA -0.820 57.401 58.200 0.035 0.000 0.887 133 S CB 1.770 64.996 63.200 0.043 0.000 1.094 133 S HN 0.729 nan 8.310 nan 0.000 0.474 134 Q N 0.409 120.213 119.800 0.007 0.000 2.315 134 Q HA 0.177 4.536 4.340 0.031 0.000 0.289 134 Q C 0.250 176.246 176.000 -0.006 0.000 1.044 134 Q CA -0.218 55.582 55.803 -0.006 0.000 0.920 134 Q CB 0.632 29.363 28.738 -0.011 0.000 1.214 134 Q HN 0.768 nan 8.270 nan 0.000 0.392 135 L N 3.874 125.087 121.223 -0.015 0.000 2.357 135 L HA 0.269 4.628 4.340 0.031 0.000 0.211 135 L C -0.133 176.721 176.870 -0.027 0.000 1.075 135 L CA 1.044 55.873 54.840 -0.018 0.000 0.830 135 L CB 0.341 42.386 42.059 -0.024 0.000 0.996 135 L HN 0.544 nan 8.230 nan 0.000 0.467 136 R N -1.074 119.404 120.500 -0.036 0.000 2.854 136 R HA 0.313 4.672 4.340 0.031 0.000 0.271 136 R C 0.686 176.963 176.300 -0.038 0.000 0.994 136 R CA -0.252 55.823 56.100 -0.042 0.000 0.945 136 R CB 1.142 31.406 30.300 -0.059 0.000 1.194 136 R HN -0.075 nan 8.270 nan 0.000 0.476 137 K N 0.418 120.798 120.400 -0.033 0.000 2.217 137 K HA -0.039 4.300 4.320 0.031 0.000 0.202 137 K C -0.076 176.508 176.600 -0.027 0.000 1.051 137 K CA 1.135 57.408 56.287 -0.024 0.000 0.952 137 K CB 0.176 32.667 32.500 -0.015 0.000 0.736 137 K HN 0.694 nan 8.250 nan 0.000 0.453 138 E N 0.510 120.685 120.200 -0.040 0.000 2.430 138 E HA 0.384 4.753 4.350 0.031 0.000 0.279 138 E C -3.006 173.528 176.600 -0.110 0.000 1.003 138 E CA -2.708 53.662 56.400 -0.050 0.000 0.801 138 E CB 1.772 31.466 29.700 -0.010 0.000 1.313 138 E HN -0.177 nan 8.360 nan 0.000 0.459 139 P HA 0.183 nan 4.420 nan 0.000 0.274 139 P C -0.934 176.078 177.300 -0.480 0.000 1.231 139 P CA -0.410 62.466 63.100 -0.373 0.000 0.790 139 P CB 0.793 32.171 31.700 -0.536 0.000 0.951 140 R N 1.615 121.845 120.500 -0.450 0.000 2.445 140 R HA 0.507 4.866 4.340 0.031 0.000 0.308 140 R C -0.544 175.502 176.300 -0.423 0.000 0.961 140 R CA -0.568 55.350 56.100 -0.302 0.000 0.862 140 R CB 0.895 31.113 30.300 -0.137 0.000 1.144 140 R HN 0.401 nan 8.270 nan 0.000 0.447 141 F N 1.458 121.407 119.950 -0.002 0.000 2.420 141 F HA 0.257 4.804 4.527 0.034 0.000 0.342 141 F C 0.924 176.743 175.800 0.031 0.000 1.113 141 F CA -0.690 57.312 58.000 0.003 0.000 1.059 141 F CB 1.164 40.162 39.000 -0.002 0.000 1.128 141 F HN 0.277 nan 8.300 nan 0.000 0.475 142 E N 3.767 124.084 120.200 0.194 0.000 2.373 142 E HA 0.582 4.951 4.350 0.031 0.000 0.263 142 E C -0.984 175.714 176.600 0.164 0.000 1.073 142 E CA -0.510 55.977 56.400 0.145 0.000 0.894 142 E CB 1.188 30.956 29.700 0.114 0.000 1.008 142 E HN 0.441 nan 8.360 nan 0.000 0.420 143 L N -0.555 120.740 121.223 0.120 0.000 3.079 143 L HA 0.458 4.817 4.340 0.031 0.000 0.278 143 L C -1.489 175.431 176.870 0.084 0.000 1.026 143 L CA -0.996 53.907 54.840 0.106 0.000 0.963 143 L CB 0.898 43.020 42.059 0.104 0.000 1.526 143 L HN 0.291 nan 8.230 nan 0.000 0.397 144 N N 0.223 118.970 118.700 0.079 0.000 2.640 144 N HA 0.733 5.492 4.740 0.031 0.000 0.262 144 N C -1.774 173.789 175.510 0.089 0.000 1.174 144 N CA -0.242 52.853 53.050 0.075 0.000 0.791 144 N CB 1.367 39.891 38.487 0.062 0.000 1.279 144 N HN 0.589 nan 8.380 nan 0.000 0.535 145 L N 1.337 122.620 121.223 0.099 0.000 2.319 145 L HA 0.775 5.134 4.340 0.031 0.000 0.281 145 L C 0.269 177.222 176.870 0.138 0.000 1.005 145 L CA -1.116 53.797 54.840 0.123 0.000 0.828 145 L CB 1.626 43.754 42.059 0.114 0.000 1.227 145 L HN 0.399 nan 8.230 nan 0.000 0.415 146 A N 2.511 125.442 122.820 0.185 0.000 2.445 146 A HA 0.765 5.104 4.320 0.031 0.000 0.242 146 A C 0.505 178.223 177.584 0.224 0.000 1.075 146 A CA 0.617 52.794 52.037 0.234 0.000 0.777 146 A CB 0.583 19.763 19.000 0.300 0.000 1.013 146 A HN 0.873 nan 8.150 nan 0.000 0.493 147 G N 0.849 109.696 108.800 0.080 0.000 2.561 147 G HA2 0.567 4.546 3.960 0.031 0.000 0.310 147 G HA3 0.567 4.546 3.960 0.031 0.000 0.310 147 G C -1.671 173.089 174.900 -0.233 0.000 1.292 147 G CA -0.704 44.211 45.100 -0.310 0.000 0.811 147 G HN 0.591 nan 8.290 nan 0.000 0.482 148 K N -0.297 119.904 120.400 -0.331 0.000 2.375 148 K HA 0.668 5.007 4.320 0.031 0.000 0.249 148 K C -1.262 175.230 176.600 -0.180 0.000 0.942 148 K CA -0.761 55.425 56.287 -0.167 0.000 0.806 148 K CB 2.453 34.866 32.500 -0.146 0.000 1.227 148 K HN 0.605 nan 8.250 nan 0.000 0.430 149 V N 4.428 124.269 119.914 -0.122 0.000 2.417 149 V HA 0.473 4.612 4.120 0.031 0.000 0.291 149 V C -0.849 175.216 176.094 -0.048 0.000 1.024 149 V CA -0.806 61.373 62.300 -0.202 0.000 0.861 149 V CB 0.866 32.516 31.823 -0.287 0.000 0.985 149 V HN 0.565 nan 8.190 nan 0.000 0.436 150 L N 7.299 128.485 121.223 -0.062 0.000 2.309 150 L HA 0.666 5.025 4.340 0.031 0.000 0.282 150 L C -0.941 176.027 176.870 0.163 0.000 1.036 150 L CA -0.517 54.353 54.840 0.050 0.000 0.806 150 L CB 1.581 43.642 42.059 0.004 0.000 1.220 150 L HN 0.731 nan 8.230 nan 0.000 0.429 151 F N 3.152 123.143 119.950 0.068 0.000 2.911 151 F HA 0.275 4.822 4.527 0.033 0.000 0.349 151 F C -0.178 175.745 175.800 0.206 0.000 1.222 151 F CA -0.577 57.494 58.000 0.119 0.000 1.164 151 F CB 0.378 39.511 39.000 0.223 0.000 1.454 151 F HN 0.633 nan 8.300 nan 0.000 0.616 152 D N 2.221 122.415 120.400 -0.343 0.000 3.528 152 D HA -0.289 4.370 4.640 0.031 0.000 0.163 152 D C 1.363 177.577 176.300 -0.143 0.000 1.069 152 D CA 1.677 55.495 54.000 -0.304 0.000 1.082 152 D CB -0.362 40.188 40.800 -0.416 0.000 0.538 152 D HN 0.705 nan 8.370 nan 0.000 0.579 153 E N 1.902 121.972 120.200 -0.216 0.000 2.427 153 E HA -0.123 4.246 4.350 0.031 0.000 0.196 153 E C 0.262 176.729 176.600 -0.221 0.000 1.028 153 E CA 0.868 57.126 56.400 -0.237 0.000 0.864 153 E CB -0.419 29.102 29.700 -0.297 0.000 0.813 153 E HN 0.610 nan 8.360 nan 0.000 0.514 154 H N 1.129 120.229 119.070 0.050 0.000 2.629 154 H HA 0.441 5.016 4.556 0.032 0.000 0.357 154 H C -0.147 175.244 175.328 0.105 0.000 1.121 154 H CA -0.083 56.028 56.048 0.106 0.000 1.406 154 H CB 0.827 30.705 29.762 0.194 0.000 1.456 154 H HN -0.054 nan 8.280 nan 0.000 0.579 155 R N 1.925 122.552 120.500 0.212 0.000 2.810 155 R HA 0.407 4.766 4.340 0.031 0.000 0.280 155 R C -1.123 175.260 176.300 0.138 0.000 1.517 155 R CA -0.367 55.814 56.100 0.136 0.000 1.063 155 R CB 0.560 30.906 30.300 0.077 0.000 1.275 155 R HN 0.890 nan 8.270 nan 0.000 0.464 156 G N 1.346 110.233 108.800 0.146 0.000 2.644 156 G HA2 0.304 4.283 3.960 0.031 0.000 0.307 156 G HA3 0.304 4.283 3.960 0.031 0.000 0.307 156 G C -0.923 174.046 174.900 0.116 0.000 1.250 156 G CA -0.593 44.591 45.100 0.139 0.000 0.996 156 G HN 0.492 nan 8.290 nan 0.000 0.489 157 D N -0.802 119.676 120.400 0.129 0.000 2.362 157 D HA 0.411 5.070 4.640 0.031 0.000 0.242 157 D C 0.496 176.882 176.300 0.143 0.000 1.132 157 D CA 0.566 54.646 54.000 0.134 0.000 0.907 157 D CB 1.374 42.260 40.800 0.142 0.000 1.195 157 D HN 0.673 nan 8.370 nan 0.000 0.429 158 C N -0.254 119.123 119.300 0.128 0.000 3.306 158 C HA 0.716 5.195 4.460 0.031 0.000 0.335 158 C C -1.174 173.899 174.990 0.139 0.000 1.382 158 C CA -0.838 58.279 59.018 0.165 0.000 1.254 158 C CB 1.751 29.561 27.740 0.117 0.000 1.555 158 C HN 0.742 nan 8.230 nan 0.000 0.463 159 E N 0.745 121.045 120.200 0.167 0.000 2.278 159 E HA 0.567 4.936 4.350 0.031 0.000 0.272 159 E C -1.824 174.869 176.600 0.154 0.000 0.890 159 E CA -0.610 55.868 56.400 0.130 0.000 0.770 159 E CB 1.761 31.518 29.700 0.095 0.000 1.212 159 E HN 0.759 nan 8.360 nan 0.000 0.415 160 L N 4.685 125.987 121.223 0.131 0.000 2.360 160 L HA 0.266 4.625 4.340 0.031 0.000 0.276 160 L C 0.943 177.879 176.870 0.111 0.000 1.121 160 L CA 0.318 55.245 54.840 0.146 0.000 0.845 160 L CB 0.544 42.669 42.059 0.110 0.000 1.143 160 L HN 0.601 nan 8.230 nan 0.000 0.452 161 R N 1.855 122.416 120.500 0.103 0.000 2.250 161 R HA 0.244 4.602 4.340 0.031 0.000 0.194 161 R C -0.623 175.720 176.300 0.071 0.000 0.927 161 R CA 0.318 56.456 56.100 0.063 0.000 1.052 161 R CB -0.051 30.260 30.300 0.018 0.000 1.055 161 R HN 0.897 nan 8.270 nan 0.000 0.537 162 D N -1.096 119.355 120.400 0.085 0.000 2.623 162 D HA 0.365 5.024 4.640 0.031 0.000 0.241 162 D C -1.320 175.051 176.300 0.119 0.000 1.241 162 D CA -0.759 53.298 54.000 0.094 0.000 0.788 162 D CB 1.123 41.954 40.800 0.051 0.000 1.413 162 D HN -0.149 nan 8.370 nan 0.000 0.429 163 L N 0.856 122.177 121.223 0.164 0.000 2.455 163 L HA 0.814 5.172 4.340 0.031 0.000 0.264 163 L C -1.056 175.976 176.870 0.269 0.000 0.968 163 L CA -0.002 54.961 54.840 0.204 0.000 0.827 163 L CB 1.966 44.138 42.059 0.189 0.000 1.317 163 L HN 0.877 nan 8.230 nan 0.000 0.407 164 S N 3.106 118.945 115.700 0.232 0.000 2.740 164 S HA 0.630 5.119 4.470 0.031 0.000 0.300 164 S C 0.668 175.432 174.600 0.273 0.000 1.147 164 S CA -0.823 57.516 58.200 0.231 0.000 0.871 164 S CB 1.722 64.966 63.200 0.074 0.000 1.173 164 S HN 0.679 nan 8.310 nan 0.000 0.510 165 R N 0.334 120.967 120.500 0.223 0.000 2.148 165 R HA 0.102 4.461 4.340 0.031 0.000 0.223 165 R C 1.406 177.871 176.300 0.275 0.000 1.088 165 R CA 1.352 57.574 56.100 0.204 0.000 0.985 165 R CB -0.367 30.013 30.300 0.134 0.000 0.880 165 R HN 0.597 nan 8.270 nan 0.000 0.451 166 S N -0.766 115.052 115.700 0.198 0.000 2.524 166 S HA 0.259 4.748 4.470 0.031 0.000 0.215 166 S C 0.491 175.016 174.600 -0.124 0.000 0.986 166 S CA 0.196 58.487 58.200 0.152 0.000 0.911 166 S CB 1.443 64.670 63.200 0.046 0.000 0.805 166 S HN 0.533 nan 8.310 nan 0.000 0.501 167 G N 0.198 108.777 108.800 -0.369 0.000 2.490 167 G HA2 0.528 4.507 3.960 0.031 0.000 0.308 167 G HA3 0.528 4.507 3.960 0.031 0.000 0.308 167 G C -1.393 173.130 174.900 -0.630 0.000 1.286 167 G CA -0.037 44.418 45.100 -1.074 0.000 0.825 167 G HN 0.693 nan 8.290 nan 0.000 0.479 168 C N -1.373 117.667 119.300 -0.433 0.000 3.259 168 C HA 0.923 5.402 4.460 0.031 0.000 0.344 168 C C -0.916 174.076 174.990 0.004 0.000 1.401 168 C CA -0.993 57.985 59.018 -0.067 0.000 1.219 168 C CB 1.282 29.109 27.740 0.144 0.000 1.521 168 C HN 1.227 nan 8.230 nan 0.000 0.455 169 R N 0.722 121.266 120.500 0.074 0.000 2.561 169 R HA 0.819 5.178 4.340 0.031 0.000 0.297 169 R C -1.290 175.106 176.300 0.161 0.000 0.969 169 R CA -0.345 55.784 56.100 0.048 0.000 0.879 169 R CB 1.442 31.737 30.300 -0.008 0.000 1.178 169 R HN 1.085 nan 8.270 nan 0.000 0.445 170 F N 3.576 123.560 119.950 0.057 0.000 2.613 170 F HA 0.660 5.207 4.527 0.032 0.000 0.314 170 F C -1.114 174.745 175.800 0.099 0.000 1.075 170 F CA -1.386 56.653 58.000 0.064 0.000 0.945 170 F CB 1.213 40.251 39.000 0.064 0.000 1.310 170 F HN 0.423 nan 8.300 nan 0.000 0.467 171 I N 0.347 121.044 120.570 0.211 0.000 2.892 171 I HA 0.947 5.136 4.170 0.031 0.000 0.306 171 I C -0.846 175.438 176.117 0.278 0.000 1.078 171 I CA -0.791 60.555 61.300 0.076 0.000 1.032 171 I CB 2.452 40.282 38.000 -0.285 0.000 1.229 171 I HN 0.917 nan 8.210 nan 0.000 0.435 172 T N 0.817 115.544 114.554 0.289 0.000 2.865 172 T HA 0.662 5.031 4.350 0.031 0.000 0.294 172 T C -3.019 171.820 174.700 0.231 0.000 1.119 172 T CA -2.086 60.196 62.100 0.302 0.000 1.007 172 T CB 1.637 70.748 68.868 0.406 0.000 1.225 172 T HN 0.443 nan 8.240 nan 0.000 0.515 173 P HA 0.274 nan 4.420 nan 0.000 0.271 173 P C -1.939 175.430 177.300 0.115 0.000 1.218 173 P CA -1.239 61.948 63.100 0.145 0.000 0.780 173 P CB 0.078 31.847 31.700 0.114 0.000 0.901 174 P HA -0.122 nan 4.420 nan 0.000 0.216 174 P C 0.997 178.310 177.300 0.022 0.000 1.150 174 P CA 1.485 64.606 63.100 0.036 0.000 0.843 174 P CB -0.125 31.574 31.700 -0.002 0.000 0.787 175 L N -2.330 118.910 121.223 0.027 0.000 2.554 175 L HA 0.150 4.509 4.340 0.031 0.000 0.226 175 L C 1.496 178.377 176.870 0.019 0.000 1.137 175 L CA -0.274 54.577 54.840 0.018 0.000 0.863 175 L CB -0.986 41.085 42.059 0.020 0.000 0.985 175 L HN -0.012 nan 8.230 nan 0.000 0.451 176 G N 0.389 109.210 108.800 0.036 0.000 2.634 176 G HA2 0.099 4.078 3.960 0.031 0.000 0.255 176 G HA3 0.099 4.078 3.960 0.031 0.000 0.255 176 G C -0.215 174.650 174.900 -0.057 0.000 1.205 176 G CA -0.409 44.708 45.100 0.028 0.000 0.884 176 G HN -0.007 nan 8.290 nan 0.000 0.549 177 K N -0.076 120.247 120.400 -0.128 0.000 2.484 177 K HA 0.180 4.518 4.320 0.031 0.000 0.280 177 K C 0.810 177.056 176.600 -0.590 0.000 1.013 177 K CA 0.382 56.464 56.287 -0.342 0.000 1.029 177 K CB 0.006 32.219 32.500 -0.478 0.000 0.902 177 K HN 0.604 nan 8.250 nan 0.000 0.481 178 T N 1.617 115.847 114.554 -0.540 0.000 2.928 178 T HA 0.513 4.882 4.350 0.031 0.000 0.284 178 T C -0.577 173.617 174.700 -0.843 0.000 1.008 178 T CA -0.599 61.179 62.100 -0.537 0.000 1.057 178 T CB 0.497 69.271 68.868 -0.157 0.000 1.018 178 T HN 0.386 nan 8.240 nan 0.000 0.493 179 Y N -0.004 120.214 120.300 -0.137 0.000 2.598 179 Y HA 0.565 5.133 4.550 0.030 0.000 0.340 179 Y C 0.334 176.207 175.900 -0.044 0.000 1.038 179 Y CA -1.224 56.691 58.100 -0.309 0.000 1.100 179 Y CB 1.802 39.885 38.460 -0.628 0.000 1.281 179 Y HN 0.804 nan 8.280 nan 0.000 0.488 180 Q N -0.568 119.277 119.800 0.075 0.000 2.399 180 Q HA 0.709 5.068 4.340 0.031 0.000 0.276 180 Q C -1.253 174.789 176.000 0.070 0.000 1.098 180 Q CA -1.351 54.503 55.803 0.084 0.000 0.827 180 Q CB 2.211 30.982 28.738 0.055 0.000 1.386 180 Q HN 0.417 nan 8.270 nan 0.000 0.443 181 V N 1.492 121.443 119.914 0.063 0.000 2.681 181 V HA 0.118 4.256 4.120 0.031 0.000 0.306 181 V C 1.405 177.521 176.094 0.037 0.000 1.077 181 V CA 2.194 64.520 62.300 0.043 0.000 1.224 181 V CB -0.059 31.780 31.823 0.028 0.000 0.879 181 V HN 1.149 nan 8.190 nan 0.000 0.494 182 G N 3.599 112.417 108.800 0.029 0.000 2.279 182 G HA2 -0.190 3.789 3.960 0.031 0.000 0.223 182 G HA3 -0.190 3.789 3.960 0.031 0.000 0.223 182 G C 0.003 174.931 174.900 0.047 0.000 1.015 182 G CA 0.027 45.149 45.100 0.036 0.000 0.621 182 G HN 0.670 nan 8.290 nan 0.000 0.506 183 D N 0.634 121.054 120.400 0.033 0.000 2.443 183 D HA 0.385 5.044 4.640 0.031 0.000 0.239 183 D C 0.285 176.599 176.300 0.024 0.000 1.136 183 D CA 0.066 54.092 54.000 0.042 0.000 0.879 183 D CB 1.456 42.166 40.800 -0.149 0.000 1.195 183 D HN 0.289 nan 8.370 nan 0.000 0.443 184 L N 3.922 125.228 121.223 0.139 0.000 2.265 184 L HA 0.331 4.690 4.340 0.031 0.000 0.289 184 L C -0.434 176.511 176.870 0.126 0.000 1.033 184 L CA -0.457 54.444 54.840 0.102 0.000 0.814 184 L CB 0.985 43.112 42.059 0.113 0.000 1.203 184 L HN 0.209 nan 8.230 nan 0.000 0.423 185 V N 2.249 122.151 119.914 -0.021 0.000 3.155 185 V HA 1.063 5.202 4.120 0.031 0.000 0.313 185 V C -0.509 175.535 176.094 -0.082 0.000 1.162 185 V CA -0.384 61.864 62.300 -0.087 0.000 1.048 185 V CB 1.496 33.058 31.823 -0.436 0.000 1.092 185 V HN 1.012 nan 8.190 nan 0.000 0.447 186 A N 1.877 124.626 122.820 -0.118 0.000 2.422 186 A HA 0.862 5.201 4.320 0.031 0.000 0.302 186 A C -1.098 176.373 177.584 -0.189 0.000 1.041 186 A CA -0.676 51.296 52.037 -0.108 0.000 0.708 186 A CB 1.413 20.379 19.000 -0.058 0.000 1.257 186 A HN 0.997 nan 8.150 nan 0.000 0.414 187 L N 1.879 122.986 121.223 -0.192 0.000 2.313 187 L HA 0.472 4.831 4.340 0.031 0.000 0.283 187 L C -0.163 176.605 176.870 -0.170 0.000 1.013 187 L CA -0.319 54.375 54.840 -0.243 0.000 0.816 187 L CB 1.773 43.666 42.059 -0.277 0.000 1.236 187 L HN 0.736 nan 8.230 nan 0.000 0.419 188 E N 4.522 124.602 120.200 -0.201 0.000 2.073 188 E HA 0.366 4.735 4.350 0.031 0.000 0.269 188 E C -0.791 175.632 176.600 -0.295 0.000 0.917 188 E CA -0.653 55.626 56.400 -0.200 0.000 0.757 188 E CB 1.821 31.390 29.700 -0.218 0.000 1.111 188 E HN 0.329 nan 8.360 nan 0.000 0.410 189 I N 3.687 124.180 120.570 -0.128 0.000 2.325 189 I HA 0.185 4.373 4.170 0.031 0.000 0.291 189 I C 0.262 176.403 176.117 0.040 0.000 1.019 189 I CA -0.645 60.623 61.300 -0.053 0.000 1.302 189 I CB -0.261 37.802 38.000 0.106 0.000 1.401 189 I HN 0.373 nan 8.210 nan 0.000 0.485 190 F N 3.971 123.992 119.950 0.118 0.000 2.572 190 F HA -0.010 4.535 4.527 0.030 0.000 0.370 190 F C 1.922 177.763 175.800 0.067 0.000 1.103 190 F CA 0.129 58.160 58.000 0.053 0.000 1.286 190 F CB 0.365 39.386 39.000 0.036 0.000 1.105 190 F HN 0.593 nan 8.300 nan 0.000 0.583 191 S N -0.470 115.279 115.700 0.082 0.000 2.562 191 S HA 0.132 4.621 4.470 0.031 0.000 0.221 191 S C -0.276 174.342 174.600 0.031 0.000 0.975 191 S CA 0.550 58.666 58.200 -0.140 0.000 0.918 191 S CB -0.741 62.146 63.200 -0.522 0.000 0.772 191 S HN 0.765 nan 8.310 nan 0.000 0.531 192 D N -1.001 119.443 120.400 0.073 0.000 2.865 192 D HA 0.240 4.899 4.640 0.031 0.000 0.343 192 D C 0.219 176.518 176.300 -0.001 0.000 1.372 192 D CA -0.870 53.153 54.000 0.038 0.000 0.862 192 D CB -0.204 40.593 40.800 -0.005 0.000 1.425 192 D HN -0.036 nan 8.370 nan 0.000 0.501 193 L N -0.399 120.806 121.223 -0.030 0.000 2.551 193 L HA 0.113 4.472 4.340 0.031 0.000 0.228 193 L C 2.190 178.970 176.870 -0.150 0.000 1.153 193 L CA 0.422 55.216 54.840 -0.076 0.000 0.851 193 L CB -0.448 41.586 42.059 -0.043 0.000 0.959 193 L HN 0.274 nan 8.230 nan 0.000 0.451 194 R N 0.532 120.946 120.500 -0.144 0.000 2.120 194 R HA -0.073 4.286 4.340 0.031 0.000 0.234 194 R C 1.472 177.592 176.300 -0.300 0.000 1.123 194 R CA 0.844 56.845 56.100 -0.164 0.000 0.975 194 R CB -0.365 29.870 30.300 -0.108 0.000 0.866 194 R HN 0.454 nan 8.270 nan 0.000 0.446 195 G N 0.327 108.794 108.800 -0.554 0.000 2.198 195 G HA2 -0.306 3.673 3.960 0.031 0.000 0.257 195 G HA3 -0.306 3.673 3.960 0.031 0.000 0.257 195 G C 0.558 175.092 174.900 -0.610 0.000 1.042 195 G CA 0.810 45.173 45.100 -1.229 0.000 0.791 195 G HN 0.519 nan 8.290 nan 0.000 0.502 196 T N -3.096 111.345 114.554 -0.188 0.000 3.447 196 T HA 0.386 4.755 4.350 0.031 0.000 0.218 196 T C 1.003 175.802 174.700 0.165 0.000 0.972 196 T CA 0.566 62.688 62.100 0.037 0.000 1.264 196 T CB 0.471 69.328 68.868 -0.019 0.000 1.284 196 T HN 0.344 nan 8.240 nan 0.000 0.361 197 K N 2.872 123.320 120.400 0.080 0.000 2.382 197 K HA 0.456 4.795 4.320 0.031 0.000 0.275 197 K C -0.025 176.623 176.600 0.079 0.000 1.009 197 K CA 0.100 56.412 56.287 0.043 0.000 0.970 197 K CB 0.781 33.257 32.500 -0.040 0.000 0.934 197 K HN 0.721 nan 8.250 nan 0.000 0.479 198 T N -1.156 113.388 114.554 -0.016 0.000 2.901 198 T HA 0.489 4.858 4.350 0.031 0.000 0.293 198 T C -0.315 174.292 174.700 -0.155 0.000 1.084 198 T CA -0.894 61.163 62.100 -0.072 0.000 1.008 198 T CB 0.539 69.354 68.868 -0.089 0.000 1.170 198 T HN 0.206 nan 8.240 nan 0.000 0.509 199 F N 2.442 122.370 119.950 -0.037 0.000 2.444 199 F HA 0.430 4.976 4.527 0.033 0.000 0.331 199 F C -1.431 174.328 175.800 -0.069 0.000 1.167 199 F CA -1.773 56.200 58.000 -0.046 0.000 1.262 199 F CB 0.265 39.233 39.000 -0.053 0.000 1.196 199 F HN 0.427 nan 8.300 nan 0.000 0.583 200 P HA 0.040 nan 4.420 nan 0.000 0.268 200 P C -2.653 174.645 177.300 -0.003 0.000 1.208 200 P CA -1.013 62.105 63.100 0.030 0.000 0.777 200 P CB -0.274 31.436 31.700 0.016 0.000 0.875 201 P HA 0.029 nan 4.420 nan 0.000 0.261 201 P C -0.391 176.848 177.300 -0.102 0.000 1.173 201 P CA 0.774 63.835 63.100 -0.065 0.000 0.760 201 P CB 0.131 31.798 31.700 -0.055 0.000 0.783 202 L N 3.578 124.731 121.223 -0.115 0.000 2.264 202 L HA 0.311 4.670 4.340 0.031 0.000 0.287 202 L C 0.764 177.615 176.870 -0.031 0.000 1.039 202 L CA -0.408 54.328 54.840 -0.173 0.000 0.829 202 L CB 0.496 42.480 42.059 -0.125 0.000 1.211 202 L HN 0.373 nan 8.230 nan 0.000 0.427 203 T N -0.260 114.285 114.554 -0.014 0.000 2.829 203 T HA 0.871 5.240 4.350 0.031 0.000 0.282 203 T C 0.141 174.959 174.700 0.197 0.000 0.990 203 T CA -0.598 61.540 62.100 0.064 0.000 1.028 203 T CB 2.344 71.224 68.868 0.020 0.000 0.951 203 T HN 0.718 nan 8.240 nan 0.000 0.460 204 G N 1.442 110.332 108.800 0.149 0.000 2.441 204 G HA2 0.511 4.489 3.960 0.031 0.000 0.294 204 G HA3 0.511 4.489 3.960 0.031 0.000 0.294 204 G C -1.850 173.082 174.900 0.053 0.000 1.393 204 G CA -1.136 44.047 45.100 0.139 0.000 0.796 204 G HN 0.756 nan 8.290 nan 0.000 0.494 205 K N 0.273 120.691 120.400 0.029 0.000 2.138 205 K HA 0.481 4.820 4.320 0.031 0.000 0.263 205 K C -0.026 176.571 176.600 -0.005 0.000 0.965 205 K CA -0.835 55.458 56.287 0.010 0.000 0.868 205 K CB 1.937 34.448 32.500 0.018 0.000 1.083 205 K HN 0.231 nan 8.250 nan 0.000 0.443 206 I N 2.247 122.811 120.570 -0.011 0.000 2.618 206 I HA -0.095 4.094 4.170 0.031 0.000 0.284 206 I C 1.007 177.131 176.117 0.011 0.000 1.146 206 I CA 0.200 61.505 61.300 0.008 0.000 1.425 206 I CB 0.367 38.380 38.000 0.022 0.000 1.383 206 I HN 0.815 nan 8.210 nan 0.000 0.562 207 C N 4.739 124.039 119.300 0.001 0.000 2.820 207 C HA 0.153 4.632 4.460 0.031 0.000 0.323 207 C C 0.780 175.764 174.990 -0.009 0.000 1.279 207 C CA -0.043 58.968 59.018 -0.011 0.000 1.790 207 C CB -0.790 26.930 27.740 -0.034 0.000 2.328 207 C HN 0.972 nan 8.230 nan 0.000 0.579 208 N N 0.695 119.391 118.700 -0.007 0.000 2.823 208 N HA 0.671 5.430 4.740 0.031 0.000 0.251 208 N C -1.315 174.175 175.510 -0.034 0.000 1.392 208 N CA -0.686 52.349 53.050 -0.025 0.000 0.864 208 N CB 0.926 39.384 38.487 -0.048 0.000 1.481 208 N HN 0.079 nan 8.380 nan 0.000 0.508 209 L N -3.775 117.395 121.223 -0.088 0.000 2.622 209 L HA 0.889 5.248 4.340 0.031 0.000 0.258 209 L C -1.510 175.228 176.870 -0.220 0.000 0.996 209 L CA -0.637 54.070 54.840 -0.222 0.000 0.858 209 L CB 2.000 43.947 42.059 -0.188 0.000 1.449 209 L HN 0.767 nan 8.230 nan 0.000 0.411 210 Q N 0.908 120.527 119.800 -0.302 0.000 2.371 210 Q HA 0.521 4.880 4.340 0.031 0.000 0.244 210 Q C -1.658 174.212 176.000 -0.216 0.000 0.882 210 Q CA -0.295 55.387 55.803 -0.201 0.000 0.866 210 Q CB 1.743 30.397 28.738 -0.140 0.000 1.399 210 Q HN 0.752 nan 8.270 nan 0.000 0.432 211 R N 1.736 122.128 120.500 -0.179 0.000 2.410 211 R HA 0.742 5.100 4.340 0.031 0.000 0.288 211 R C -0.389 175.827 176.300 -0.141 0.000 1.051 211 R CA -0.245 55.761 56.100 -0.155 0.000 1.021 211 R CB 1.491 31.718 30.300 -0.121 0.000 1.032 211 R HN 0.612 nan 8.270 nan 0.000 0.481 212 S N 1.163 116.758 115.700 -0.174 0.000 2.806 212 S HA 0.244 4.733 4.470 0.031 0.000 0.315 212 S C 0.443 174.954 174.600 -0.149 0.000 1.127 212 S CA -0.735 57.347 58.200 -0.196 0.000 0.918 212 S CB 1.209 64.179 63.200 -0.383 0.000 1.240 212 S HN 0.533 nan 8.310 nan 0.000 0.552 213 L N 0.805 121.970 121.223 -0.095 0.000 2.179 213 L HA 0.178 4.537 4.340 0.031 0.000 0.208 213 L C 1.114 177.850 176.870 -0.224 0.000 1.096 213 L CA 2.074 56.841 54.840 -0.122 0.000 0.779 213 L CB -0.544 41.461 42.059 -0.090 0.000 0.922 213 L HN 0.704 nan 8.230 nan 0.000 0.443 214 H N -0.605 118.366 119.070 -0.165 0.000 2.586 214 H HA 0.330 4.908 4.556 0.037 0.000 0.273 214 H C -0.332 174.999 175.328 0.005 0.000 0.997 214 H CA 0.445 56.449 56.048 -0.073 0.000 1.177 214 H CB -0.005 29.741 29.762 -0.026 0.000 1.471 214 H HN 0.527 nan 8.280 nan 0.000 0.538 215 H N -2.752 116.370 119.070 0.086 0.000 2.901 215 H HA 0.529 5.102 4.556 0.027 0.000 0.267 215 H C -1.671 173.646 175.328 -0.017 0.000 1.434 215 H CA -0.869 55.207 56.048 0.048 0.000 1.215 215 H CB 0.433 30.237 29.762 0.070 0.000 1.825 215 H HN 0.036 nan 8.280 nan 0.000 0.470 216 A N 2.110 125.059 122.820 0.216 0.000 2.304 216 A HA 0.573 4.912 4.320 0.031 0.000 0.323 216 A C -0.051 177.482 177.584 -0.086 0.000 1.195 216 A CA -0.800 51.229 52.037 -0.013 0.000 0.826 216 A CB 1.211 20.200 19.000 -0.017 0.000 1.184 216 A HN 0.663 nan 8.150 nan 0.000 0.496 217 R N 1.845 122.143 120.500 -0.337 0.000 2.589 217 R HA 0.635 4.994 4.340 0.031 0.000 0.293 217 R C -1.951 173.883 176.300 -0.778 0.000 0.963 217 R CA -0.313 55.562 56.100 -0.375 0.000 0.905 217 R CB 1.067 31.280 30.300 -0.144 0.000 1.144 217 R HN 0.724 nan 8.270 nan 0.000 0.459 218 Y N 0.072 120.088 120.300 -0.473 0.000 2.492 218 Y HA 0.459 5.029 4.550 0.033 0.000 0.346 218 Y C 0.448 176.090 175.900 -0.430 0.000 0.997 218 Y CA -0.778 57.006 58.100 -0.528 0.000 1.025 218 Y CB 2.549 40.457 38.460 -0.920 0.000 1.263 218 Y HN 0.765 nan 8.280 nan 0.000 0.454 219 G N 2.233 110.979 108.800 -0.090 0.000 2.379 219 G HA2 0.618 4.597 3.960 0.031 0.000 0.327 219 G HA3 0.618 4.597 3.960 0.031 0.000 0.327 219 G C -1.994 172.881 174.900 -0.042 0.000 1.145 219 G CA -0.520 44.535 45.100 -0.076 0.000 0.905 219 G HN 0.467 nan 8.290 nan 0.000 0.466 220 L N 0.550 121.732 121.223 -0.068 0.000 2.401 220 L HA 0.662 5.021 4.340 0.031 0.000 0.266 220 L C -0.499 176.211 176.870 -0.267 0.000 0.991 220 L CA -0.839 53.946 54.840 -0.092 0.000 0.818 220 L CB 2.490 44.559 42.059 0.016 0.000 1.321 220 L HN 0.612 nan 8.230 nan 0.000 0.413 221 E N 3.261 123.336 120.200 -0.207 0.000 2.155 221 E HA 0.380 4.749 4.350 0.031 0.000 0.264 221 E C -1.276 175.240 176.600 -0.140 0.000 0.886 221 E CA -0.692 55.568 56.400 -0.234 0.000 0.752 221 E CB 0.736 30.375 29.700 -0.101 0.000 1.133 221 E HN 0.401 nan 8.360 nan 0.000 0.414 222 F N 3.080 123.038 119.950 0.014 0.000 2.496 222 F HA 0.094 4.640 4.527 0.032 0.000 0.344 222 F C 1.193 176.995 175.800 0.004 0.000 1.155 222 F CA -0.495 57.508 58.000 0.006 0.000 1.302 222 F CB 0.112 39.114 39.000 0.002 0.000 1.159 222 F HN 0.517 nan 8.300 nan 0.000 0.595 223 N N 0.170 119.003 118.700 0.222 0.000 2.476 223 N HA 0.107 4.866 4.740 0.031 0.000 0.287 223 N C 0.761 176.328 175.510 0.095 0.000 1.262 223 N CA -0.536 52.583 53.050 0.115 0.000 0.980 223 N CB -0.050 38.482 38.487 0.074 0.000 1.163 223 N HN 0.702 nan 8.380 nan 0.000 0.592 224 E N -0.536 119.696 120.200 0.053 0.000 2.097 224 E HA -0.316 4.053 4.350 0.031 0.000 0.196 224 E C 1.281 177.881 176.600 -0.001 0.000 1.000 224 E CA 1.399 57.817 56.400 0.030 0.000 0.804 224 E CB -0.024 29.687 29.700 0.019 0.000 0.740 224 E HN 0.739 nan 8.360 nan 0.000 0.454 225 E N -0.776 119.417 120.200 -0.011 0.000 2.106 225 E HA -0.140 4.229 4.350 0.031 0.000 0.192 225 E C 2.023 178.560 176.600 -0.106 0.000 0.984 225 E CA 0.982 57.356 56.400 -0.044 0.000 0.806 225 E CB -0.256 29.425 29.700 -0.033 0.000 0.750 225 E HN 0.398 nan 8.360 nan 0.000 0.458 226 G N 0.943 109.675 108.800 -0.113 0.000 2.418 226 G HA2 -0.269 3.710 3.960 0.031 0.000 0.217 226 G HA3 -0.269 3.710 3.960 0.031 0.000 0.217 226 G C 1.631 176.195 174.900 -0.561 0.000 1.158 226 G CA 0.562 45.456 45.100 -0.344 0.000 0.771 226 G HN 0.165 nan 8.290 nan 0.000 0.545 227 R N 0.216 120.590 120.500 -0.210 0.000 2.081 227 R HA -0.043 4.316 4.340 0.031 0.000 0.235 227 R C 2.392 178.608 176.300 -0.141 0.000 1.131 227 R CA 1.207 57.240 56.100 -0.112 0.000 0.960 227 R CB -0.290 30.039 30.300 0.049 0.000 0.856 227 R HN 0.314 nan 8.270 nan 0.000 0.436 228 N N 0.665 119.295 118.700 -0.117 0.000 2.142 228 N HA -0.109 4.650 4.740 0.031 0.000 0.186 228 N C 1.309 176.742 175.510 -0.127 0.000 1.023 228 N CA 1.046 54.041 53.050 -0.092 0.000 0.852 228 N CB -0.291 38.159 38.487 -0.061 0.000 0.998 228 N HN 0.237 nan 8.380 nan 0.000 0.424 229 N N 1.245 119.834 118.700 -0.184 0.000 2.270 229 N HA -0.003 4.755 4.740 0.031 0.000 0.181 229 N C 1.675 177.034 175.510 -0.252 0.000 1.016 229 N CA 0.707 53.646 53.050 -0.185 0.000 0.870 229 N CB -0.267 38.111 38.487 -0.181 0.000 0.979 229 N HN 0.203 nan 8.380 nan 0.000 0.431 230 A N 1.491 124.088 122.820 -0.371 0.000 1.873 230 A HA -0.155 4.184 4.320 0.031 0.000 0.215 230 A C 2.165 179.641 177.584 -0.179 0.000 1.186 230 A CA 1.441 53.282 52.037 -0.328 0.000 0.616 230 A CB -0.493 18.273 19.000 -0.390 0.000 0.823 230 A HN 0.264 nan 8.150 nan 0.000 0.442 231 K N -0.002 120.318 120.400 -0.133 0.000 2.044 231 K HA -0.230 4.109 4.320 0.031 0.000 0.210 231 K C 1.770 178.311 176.600 -0.098 0.000 1.049 231 K CA 2.011 58.247 56.287 -0.085 0.000 0.927 231 K CB -0.359 32.107 32.500 -0.057 0.000 0.713 231 K HN 0.672 nan 8.250 nan 0.000 0.443 232 N N 0.275 118.914 118.700 -0.102 0.000 2.188 232 N HA -0.147 4.612 4.740 0.031 0.000 0.184 232 N C 1.732 177.160 175.510 -0.136 0.000 1.018 232 N CA 0.684 53.688 53.050 -0.078 0.000 0.858 232 N CB -0.047 38.420 38.487 -0.033 0.000 0.989 232 N HN 0.090 nan 8.380 nan 0.000 0.426 233 L N 1.423 122.492 121.223 -0.258 0.000 2.027 233 L HA -0.040 4.319 4.340 0.031 0.000 0.206 233 L C 1.776 178.453 176.870 -0.321 0.000 1.074 233 L CA 1.379 55.922 54.840 -0.496 0.000 0.745 233 L CB -0.605 41.087 42.059 -0.613 0.000 0.898 233 L HN 0.162 nan 8.230 nan 0.000 0.433 234 L N -0.242 120.848 121.223 -0.222 0.000 2.127 234 L HA -0.210 4.149 4.340 0.031 0.000 0.211 234 L C 2.598 179.367 176.870 -0.168 0.000 1.089 234 L CA 1.205 55.927 54.840 -0.197 0.000 0.757 234 L CB -0.877 41.074 42.059 -0.180 0.000 0.899 234 L HN 0.415 nan 8.230 nan 0.000 0.434 235 A N -1.010 121.734 122.820 -0.127 0.000 2.067 235 A HA -0.162 4.177 4.320 0.031 0.000 0.219 235 A C 2.094 179.648 177.584 -0.050 0.000 1.158 235 A CA 1.120 53.109 52.037 -0.080 0.000 0.661 235 A CB -0.162 18.807 19.000 -0.051 0.000 0.801 235 A HN 0.416 nan 8.150 nan 0.000 0.452 236 Q N -0.669 119.099 119.800 -0.053 0.000 2.408 236 Q HA 0.288 4.647 4.340 0.031 0.000 0.205 236 Q C 0.192 176.194 176.000 0.004 0.000 0.919 236 Q CA 0.188 55.999 55.803 0.014 0.000 0.932 236 Q CB -0.033 28.772 28.738 0.110 0.000 1.058 236 Q HN 0.603 nan 8.270 nan 0.000 0.517 237 L N 1.133 122.326 121.223 -0.050 0.000 2.375 237 L HA 0.291 4.650 4.340 0.031 0.000 0.271 237 L C 0.187 177.049 176.870 -0.014 0.000 1.107 237 L CA -0.114 54.706 54.840 -0.032 0.000 0.806 237 L CB 0.745 42.760 42.059 -0.074 0.000 1.146 237 L HN -0.240 nan 8.230 nan 0.000 0.447 238 K N 1.682 122.099 120.400 0.029 0.000 2.371 238 K HA 0.412 4.751 4.320 0.031 0.000 0.251 238 K C -1.267 175.412 176.600 0.130 0.000 0.934 238 K CA -0.729 55.595 56.287 0.061 0.000 0.798 238 K CB 2.486 35.013 32.500 0.045 0.000 1.204 238 K HN 0.196 nan 8.250 nan 0.000 0.427 239 F N 3.457 123.399 119.950 -0.013 0.000 2.424 239 F HA 0.156 4.694 4.527 0.018 0.000 0.356 239 F C 0.760 176.571 175.800 0.018 0.000 1.110 239 F CA -0.849 57.158 58.000 0.011 0.000 1.161 239 F CB 0.409 39.422 39.000 0.022 0.000 1.115 239 F HN 0.600 nan 8.300 nan 0.000 0.507 240 N N 3.543 121.968 118.700 -0.458 0.000 2.279 240 N HA 0.295 5.054 4.740 0.031 0.000 0.226 240 N C 1.003 176.130 175.510 -0.639 0.000 1.126 240 N CA 0.292 53.095 53.050 -0.411 0.000 0.846 240 N CB 0.393 38.762 38.487 -0.196 0.000 1.050 240 N HN 0.877 nan 8.380 nan 0.000 0.502 241 G N -0.116 107.820 108.800 -1.440 0.000 2.241 241 G HA2 -0.323 3.656 3.960 0.031 0.000 0.244 241 G HA3 -0.323 3.656 3.960 0.031 0.000 0.244 241 G C 0.830 175.387 174.900 -0.571 0.000 0.998 241 G CA 0.820 45.336 45.100 -0.973 0.000 0.621 241 G HN 0.442 nan 8.290 nan 0.000 0.519 242 T N -0.124 114.154 114.554 -0.460 0.000 3.138 242 T HA 0.379 4.748 4.350 0.031 0.000 0.245 242 T C 0.750 175.544 174.700 0.157 0.000 0.982 242 T CA 1.443 63.512 62.100 -0.052 0.000 1.134 242 T CB 0.534 69.376 68.868 -0.042 0.000 1.032 242 T HN 0.942 nan 8.240 nan 0.000 0.442 243 K N 0.189 120.651 120.400 0.104 0.000 2.428 243 K HA 0.582 4.921 4.320 0.031 0.000 0.279 243 K C -1.563 175.205 176.600 0.279 0.000 1.041 243 K CA -0.934 55.514 56.287 0.268 0.000 0.887 243 K CB 0.685 33.277 32.500 0.153 0.000 1.535 243 K HN -0.009 nan 8.250 nan 0.000 0.417 244 L N 1.051 122.430 121.223 0.260 0.000 2.371 244 L HA 0.374 4.733 4.340 0.031 0.000 0.272 244 L C 0.045 176.978 176.870 0.104 0.000 1.124 244 L CA -0.302 54.647 54.840 0.182 0.000 0.816 244 L CB 1.555 43.684 42.059 0.116 0.000 1.129 244 L HN 0.786 nan 8.230 nan 0.000 0.448 245 T N 2.841 117.440 114.554 0.075 0.000 2.903 245 T HA 0.564 4.933 4.350 0.031 0.000 0.299 245 T C -0.392 174.343 174.700 0.058 0.000 1.093 245 T CA -0.525 61.610 62.100 0.059 0.000 1.002 245 T CB 1.171 70.063 68.868 0.040 0.000 1.127 245 T HN 0.319 nan 8.240 nan 0.000 0.488 246 L N 2.638 123.906 121.223 0.075 0.000 2.469 246 L HA 0.509 4.867 4.340 0.031 0.000 0.253 246 L C 1.274 178.190 176.870 0.077 0.000 1.143 246 L CA -0.911 53.988 54.840 0.099 0.000 0.804 246 L CB 0.618 42.769 42.059 0.153 0.000 1.214 246 L HN 0.738 nan 8.230 nan 0.000 0.476 247 N N 0.000 118.750 118.700 0.084 0.000 1.763 247 N HA 0.000 4.759 4.740 0.031 0.000 0.220 247 N CA 0.000 53.084 53.050 0.056 0.000 0.885 247 N CB 0.000 38.519 38.487 0.054 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667